MMsINC Database Search


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MMsINC code: MMs03782874

Type: Neutral
Formula: C₉H₁₀FN₅O₄

SMILES:

FC1C(N=[N+]=[N-])C(OC1N1C=CC(=O)NC1=O)CO

InChI:

InChI=1/C9H10FN5O4/c10-6-7(13-14-11)4(3-16)19-8(6)15-2-1-5(17)12-9(15)18/h1-2,4,6-8,16H,3H2,(H,12,17,18)/t4-,6-,7-,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.9342 kcal/mol

Physical Properties
Molecular Weight: 271.208 g/mol	logS: -0.76654	SlogP: 0.206	Reactive groups: 1

Topological Properties
Globularity: 0.179607	Sterimol/B1: 3.0275	Sterimol/B2: 4.28522	Sterimol/B3: 4.69682
Sterimol/B4: 5.50481	Sterimol/L: 12.0522

Surface and Volume Properties
Accessible surface: 437.056	Positive charged surface: 226.074	Negative charged surface: 210.981	Volume: 210
Hydrophobic surface: 160.755	Hydrophilic surface: 276.301

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 4

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.